2-(1,3-Dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-1,1,3,3-tetramethyluronium tetraf

Introduction

CAS No. :	125700-73-4	MDL No. :	MFCD00167753
Formula :	C14H20BF4N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMTWWFCCBWWXSA-UHFFFAOYSA-N
M.W :	365.13	Pubchem ID :	14309593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.43
TPSA :	60.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0378 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0203 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	141.0 mg/ml ; 0.385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.44

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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